4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid

C14H18N2O3 — CID 80681633

IUPAC4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid
SMILESCC1(c2ncc(C(=O)O)c(C3CC3)n2)CCCCO1
InChIInChI=1S/C14H18N2O3/c1-14(6-2-3-7-19-14)13-15-8-10(12(17)18)11(16-13)9-4-5-9/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyXYKGTHMKBFRMCU-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.47
Rot. Bonds3

About 4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid

4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid (PubChem CID 80681633) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid
PubChem CID80681633
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid
SMILESCC1(c2ncc(C(=O)O)c(C3CC3)n2)CCCCO1
InChIInChI=1S/C14H18N2O3/c1-14(6-2-3-7-19-14)13-15-8-10(12(17)18)11(16-13)9-4-5-9/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyXYKGTHMKBFRMCU-UHFFFAOYSA-N
XLogP2.47
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid (CID 80681633) is 4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid is CC1(c2ncc(C(=O)O)c(C3CC3)n2)CCCCO1.
What is the InChIKey of 4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid?
The InChIKey is XYKGTHMKBFRMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(6-2-3-7-19-14)13-15-8-10(12(17)18)11(16-13)9-4-5-9/h8-9H,2-7H2,1H3,(H,17,18).
What are the key properties of 4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid?
4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(2-methyloxan-2-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 80681633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).